GENERAL INFO

Title: 000041319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 N 2 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1151.88323140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9484 0.3389 -2.7355 2.9150

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8610 -151.1049 -159.0676 -25.8876 -8.0109 -4.2162

JOB |

Energies

Energy Value Units
SCF Done: -1151.88316115 Eh
Zero-point correction 0.476927 Eh
Thermal correction to Energy 0.502222 Eh
Thermal correction to Enthalpy 0.503166 Eh
Thermal correction to Gibbs Free Energy 0.420219 Eh
Sum of electronic and zero-point Energies -1151.406234 Eh
Sum of electronic and thermal Energies -1151.380939 Eh
Sum of electronic and thermal Enthalpies -1151.379995 Eh
Sum of electronic and thermal Free Energies -1151.462942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9397 0.6388 2.6843 2.9149

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0340 -151.4356 -159.9351 24.6725 -9.9842 3.6558

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